iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate

C20H28INO6 — CID 54194877

IUPACiodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate
SMILESCC(C)(COC(=O)CN(C(=O)OCc1ccccc1)C(C)(C)C)C(=O)OCI
InChIInChI=1S/C20H28INO6/c1-19(2,3)22(18(25)26-12-15-9-7-6-8-10-15)11-16(23)27-13-20(4,5)17(24)28-14-21/h6-10H,11-14H2,1-5H3
InChIKeyPLCHCOXMLHPJJW-UHFFFAOYSA-N
MW505.35 g/mol
LogP3.93
Rot. Bonds8

About iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate

iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate (PubChem CID 54194877) has the molecular formula C20H28INO6 and a molecular weight of 505.35 g/mol. Its IUPAC name is iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameiodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate
PubChem CID54194877
Molecular FormulaC20H28INO6
Molecular Weight505.35 g/mol
Exact Mass505.10
IUPAC Nameiodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate
SMILESCC(C)(COC(=O)CN(C(=O)OCc1ccccc1)C(C)(C)C)C(=O)OCI
InChIInChI=1S/C20H28INO6/c1-19(2,3)22(18(25)26-12-15-9-7-6-8-10-15)11-16(23)27-13-20(4,5)17(24)28-14-21/h6-10H,11-14H2,1-5H3
InChIKeyPLCHCOXMLHPJJW-UHFFFAOYSA-N
XLogP3.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 2,2-diphenylacetate
CID 66674674
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate
CID 66675139
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate
CID 66674601
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid
CID 91580702
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid
CID 91096514
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid
CID 90876909
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084

Frequently Asked Questions

What is the IUPAC name of iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate?
The IUPAC name of iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate (CID 54194877) is iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate.
What is the SMILES notation for iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate?
The canonical SMILES for iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate is CC(C)(COC(=O)CN(C(=O)OCc1ccccc1)C(C)(C)C)C(=O)OCI.
What is the InChIKey of iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate?
The InChIKey is PLCHCOXMLHPJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28INO6/c1-19(2,3)22(18(25)26-12-15-9-7-6-8-10-15)11-16(23)27-13-20(4,5)17(24)28-14-21/h6-10H,11-14H2,1-5H3.
What are the key properties of iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate?
iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate has a molecular weight of 505.35 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 54194877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).